1-(oxan-4-yl)pyrazole-4-carboxylic acid

C9H12N2O3 — CID 56604619

IUPAC1-(oxan-4-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2CCOCC2)c1
InChIInChI=1S/C9H12N2O3/c12-9(13)7-5-10-11(6-7)8-1-3-14-4-2-8/h5-6,8H,1-4H2,(H,12,13)
InChIKeyOTFVSCLQHTZDFX-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.93
Rot. Bonds2

About 1-(oxan-4-yl)pyrazole-4-carboxylic acid

1-(oxan-4-yl)pyrazole-4-carboxylic acid (PubChem CID 56604619) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-(oxan-4-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-4-yl)pyrazole-4-carboxylic acid
PubChem CID56604619
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name1-(oxan-4-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2CCOCC2)c1
InChIInChI=1S/C9H12N2O3/c12-9(13)7-5-10-11(6-7)8-1-3-14-4-2-8/h5-6,8H,1-4H2,(H,12,13)
InChIKeyOTFVSCLQHTZDFX-UHFFFAOYSA-N
XLogP0.93
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(oxan-4-yl)pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(oxan-4-yl)pyrazole-4-carboxylic acid (CID 56604619) is 1-(oxan-4-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(oxan-4-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(oxan-4-yl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(C2CCOCC2)c1.
What is the InChIKey of 1-(oxan-4-yl)pyrazole-4-carboxylic acid?
The InChIKey is OTFVSCLQHTZDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c12-9(13)7-5-10-11(6-7)8-1-3-14-4-2-8/h5-6,8H,1-4H2,(H,12,13).
What are the key properties of 1-(oxan-4-yl)pyrazole-4-carboxylic acid?
1-(oxan-4-yl)pyrazole-4-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 56604619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).